Mrv0541 03061414122D          

 10 10  0  0  0  0            999 V2000
    2.0267   -0.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267   -2.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -1.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556    0.1258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4556   -0.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -1.1117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3122   -1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -2.3490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  2  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  9  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <ID>
CHEBI:20364

> <NAME>
4-fluorobenzoic acid

> <DEFINITION>
A fluorobenzoic acid carrying a fluoro substituent at position 4.

> <STAR>
3

> <SYNONYM>
para-fluorobenzoic acid; p-fluorobenzoic acid; 4-Fluorobenzoic acid

> <IUPAC_NAME>
4-fluorobenzoic acid

> <FORMULA>
C7H5FO2

> <MASS>
140.11180

> <MONOISOTOPIC_MASS>
140.02736

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccc(F)cc1

> <INCHI>
InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

> <INCHIKEY>
BBYDXOIZLAWGSL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1906922

> <CAS_REGISTRY_NUMBER>
456-22-4

> <REAXYS_REGISTRY_NUMBER>
1906922

> <CHEMIDPLUS>
456-22-4

> <KEGG_COMPOUND_ACCESSION>
C02371

> <NIST_CHEMISTRY_WEBBOOK>
456-22-4

> <WIKIPEDIA_ACCESSION>
4-Fluorobenzoic_acid

> <PUBMED_CITATION>
11693292; 21097599; 23439662

$$$$